2-[(2-hydroxyethyl)(nitroso)amino]ethan-1-ol

• ChemBase ID: 107715
• Molecular Formular: C4H10N2O3
• Molecular Mass: 134.1338
• Monoisotopic Mass: 134.06914219
• SMILES: OCCN(CCO)N=O
• Canonical SMILES: OCCN(N=O)CCO
• InChI: InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
• InChIKey: YFCDLVPYFMHRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(nitroso)amino]ethan-1-ol
• IUPAC Traditional name: N-nitrosodiethanolamine
• Synonyms: N-Nitrosodiethanolamine; N-NITROSODIETHANOLAMINE; 2,2’-(Nitrosoimino)bisethanol; Diethanolnitrosamine; N,N-Diethanolnitrosamine; N-Nitrosodiethanolamine; NDELA; Nitrosobis(2-hydroxyethyl)amine

Database IDs

• CAS Number: 1116-54-7
• EC Number: 214-237-4
• MDL Number: MFCD00015522
• PubChem SID: 162093965; 24897834
• PubChem CID: 14223

CALCULATED PROPERTIES

• Acid pKa: 15.21911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.34193
• LogD (pH = 7.4): -1.3415945
• Log P: -1.3415902
• Molar Refractivity: 32.6351 cm^3
• Polarizability: 11.962571 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Reddish Yellow Oil
• Flash Point: 11 °C; 51.8 °F

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45-11
• Safety Statements: 53-16-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H350
• GHS Precautionary statements: P201-P210-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Impurities: ≤10% Isopropanol
• Empirical Formula (Hill Notation): C4H10N2O3

DETAILS

MP Biomedicals - 05204707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N7632

Packaging
1 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - N525200

A potent liver carcinogen in several species of animals, is one of the most widespread N-nitroso compounds in the human environment.

REFERENCES

• Lian, G., et al.: J. Pharm. Sci., 97, 584 (2007)
• Baert, B., et al.: Bioorg. Med. Chem., 15, 6943 (2007)
• Helguera, A.,et al.: Toxicol. App. Pharmacol., 231, 197 (2007)